[Wien] omp vs mpi for LAPW1

[Peter Blaha]

Clearly, omp_global:12   is NOT efficient for lapw1. The diagonalization 
does not scale for so many cores.

Otherwise it means that your mpi-installation (what are you using ? 
ifort, gfortran, which mpi, blas, scalapack, elpa, ...) is VERY bad.


On 8/27/20 1:44 PM, karima Physique wrote:
> Dear Wien2k users,
> 
> A calculation with 38 equivalent atoms (96 inequivalent   ), we found 
> that using lapw1 with omp_global is very faster than lapw1_mpi
> machine file 1
> omp_global: 12
> 1: node1
> machine file 2
> 1: node1:12
> Have you any comment on this?
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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